Related papers: Antiferromagnetic Stabilization in Ti8O12
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
Rare earth based cobalt-ruthenium double perovskites A$_2$CoRuO$_6$ (A = La, Pr, Nd and Sm) were synthesized and investigated for their structural and magnetic properties. All the compounds crystallize in the monoclinic $P2_1/n$ structure…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
A recently discovered high-Tc cuprate superconductor Ba2CuO$_{4-\delta}$ exhibits exceptional Jahn-Teller distortion, wherein the CuO6 octahedrons are compressed along the c axis. As a consequence, the O vacancies prefer to reside in the…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
In a quest of enriching the area of d0 magnetism in oxide materials, we have undertaken to study Mg-doped TiO2 compounds. The Ti1-xMgxO2 (x=0, 0.02, 0.04 and 0.06) nanoparticles were prepared by solid-state reaction route. The X-ray…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
Magnetization measurements made in small fields as a function of temperature reveal an unusual equilibrium below 900 mK for the molecular nano-magnet Fe_8. Measurements of the relaxation of the magnetization demonstrate that the approach to…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…
The electric-current stabilized semi-metallic state in the quasi-two-dimensional Mott insulator Ca$_2$RuO$_4$ exhibits an exceptionally strong diamagnetism. Through a comprehensive study using neutron and X-ray diffraction, we show that…
The primordial ingredient of cuprate superconductivity is the CuO2 unit cell. Here, theoretical attention usually concentrates on the intra-atom Coulombic interactions dominating the 3d^9 and 3d^10 configurations of each copper ion.…
We report observation of coherent quantum oscilations in spin-10 Fe8 molecular clusters. The powder of magnetically oriented Fe8 crystallites was placed inside a resonator, in a dc magnetic field perpendicular to the magnetization axis. The…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix…
In this study, we present a rutile-related material, LiMoO2, that becomes a cluster magnet and exhibits a spin singlet formation on a preformed molybdenum dimer upon cooling. Unlike ordinary cluster magnets, the atomic dyz orbital robustly…
Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111) under ultrahigh vacuum.…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
By means of ab initio and tight-binding calculations it is shown that metastable nitrogen clusters N_8 (boats) can form quasi-one-dimensional ensembles in which the nearest clusters N_8 are bound to each other by covalent bonds. Those…